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31 #define RHOMAT_HEADER 1
39 const int* nblocks,
const int (*iblocks)[2],
40 int ldaib,
real *tmp,
int nvclen,
real *rho);
44 const int* nblocks,
const int (*iblocks)[2],
45 int ldaib,
real *tmp,
int nvclen,
real *rho)
48 ldaib, tmp, nvclen, rho);
54 const int* nblocks,
const int (*iblocks)[2],
55 int ldaib,
real *tmp,
int nvclen,
60 const int* nblocks,
const int (*iblocks)[2],
61 int ldaib,
real *tmp,
int nvclen,
65 ldaib, tmp, nvclen, rho, grad);
70 const int* nblocks,
const int (*iblocks)[2],
71 int ldaib,
real *tmp,
int nvclen,
real *rho);
74 const int* nblocks,
const int (*iblocks)[2],
75 int ldaib,
real *tmp,
int nvclen,
void getexp_blocked_lda(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
Computes the expectation value <o|dmat|o'> for a nonsymmetric matrix and given set of precomputed orb...
Definition: rho-mat.cc:264
Definition of the main floating-point datatype used; the ergo_real type.
ergo_real real
Definition: rho-mat.cc:42
static void zeroorbs(real *tmp, const int *nblocks, const int(*iblocks)[2], int ldaib, int nvclen)
helper function for zeroing only used blocks of orbitals.
Definition: rho-mat.cc:65
double ergo_real
Definition: realtype.h:69
void getexp_blocked_lda(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
Computes the expectation value <o|dmat|o'> for a nonsymmetric matrix and given set of precomputed orb...
Definition: rho-mat.cc:264
Definition: grid_matrix.h:53
ergo_real real
Definition: test.cc:46
void getexp_blocked_gga(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real(*rgrad)[4])
Computes the expectation value <o|dmat|o'> and its derivatives for a nonsymmetric matrix and given se...
Definition: rho-mat.cc:326
void getrho_blocked_gga(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho, real(*grad)[3])
static void gemm(const char *ta, const char *tb, const int *n, const int *k, const int *l, const T *alpha, const T *A, const int *lda, const T *B, const int *ldb, const T *beta, T *C, const int *ldc)
Definition: mat_gblas.h:232
void getexp_blocked_gga(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real(*rgrad)[4])
Computes the expectation value <o|dmat|o'> and its derivatives for a nonsymmetric matrix and given se...
Definition: rho-mat.cc:326
void getrho_blocked_lda(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
real ONER
Definition: dft_common.cc:65
#define restrict
Definition: rho-mat.cc:48
static void symm(const char *side, const char *uplo, const int *m, const int *n, const T *alpha, const T *A, const int *lda, const T *B, const int *ldb, const T *beta, T *C, const int *ldc)
Definition: mat_gblas.h:342
ergo_real * mat
Definition: grid_matrix.h:55
Generic matrix interface. It is not optimized for speed.
void getrho_blocked_gga(int nbast, const real *dmat, const real *restrict gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho, real(*grad)[3])
Computes the expectation value <o|dmat|o'> and its derivatives for a symmetric matrix and given set o...
Definition: rho-mat.cc:187
void getrho_blocked_lda(int nbast, const real *dmat, const real *restrict gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
Computes the expectation value <o|dmat|o'> for a symmetric matrix and given set of precomputed orbita...
Definition: rho-mat.cc:94